Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T58921 | Target Info | |||
| Target Name | Peroxisome proliferator-activated receptor gamma (PPAR-gamma) | ||||
| Synonyms | PPAR-gamma; Nuclear receptor subfamily 1 group C member 3; NR1C3 | ||||
| Target Type | Successful Target | ||||
| Gene Name | PPARG | ||||
| Biochemical Class | Nuclear hormone receptor | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Indomethacin | Ligand Info | |||
| Canonical SMILES | CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O | ||||
| InChI | 1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) | ||||
| InChIKey | CGIGDMFJXJATDK-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 3715 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3ADX Human PPARgamma ligand-binding domain in complex with indomethacin and nitro-233 | ||||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [1] |
| PDB Sequence |
QLNPESADLR
212 ALAKHLYDSY222 IKSFPLTKAK232 ARAILTGKTT242 DKSPFVIYDM252 NSLMMGEDKI 262 KFKHITPLQE272 QSKEVAIRIF282 QGCQFRSVEA292 VQEITEYAKS302 IPGFVNLDLN 312 DQVTLLKYGV322 HEIIYTMLAS332 LMNKDGVLIS342 EGQGFMTREF352 LKSLRKPFGD 362 FMEPKFEFAV372 KFNALELDDS382 DLAIFIAVII392 LSGDRPGLLN402 VKPIEDIQDN 412 LLQALELQLK422 LNHPESSQLF432 AKLLQKMTDL442 RQIVTEHVQL452 LQVIKKTETD 462 MSLHPLLQEI472 YKDL
|
|||||
|
|
ALA278
4.525
ILE281
3.493
PHE282
3.093
CYS285
3.632
GLN286
3.984
SER289
3.015
HIS323
2.880
ILE326
3.351
TYR327
3.109
LEU330
3.923
LEU353
3.662
|
|||||
| PDB ID: 3ADS Human PPARgamma ligand-binding domain in complex with indomethacin | ||||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [1] |
| PDB Sequence |
QLNPESADLR
212 ALAKHLYDSY222 IKSFPLTKAK232 ARAILTGKTT242 DKSPFVIYDM252 NSLMMGEDKI 262 KEVAIRIFQG284 CQFRSVEAVQ294 EITEYAKSIP304 GFVNLDLNDQ314 VTLLKYGVHE 324 IIYTMLASLM334 NKDGVLISEG344 QGFMTREFLK354 SLRKPFGDFM364 EPKFEFAVKF 374 NALELDDSDL384 AIFIAVIILS394 GDRPGLLNVK404 PIEDIQDNLL414 QALELQLKLN 424 HPESSQLFAK434 LLQKMTDLRQ444 IVTEHVQLLQ454 VIKKTETDMS464 LHPLLQEIYK 474 DL
|
|||||
|
|
LEU255
4.258
GLU259
3.849
ALA278
4.425
ARG280
3.409
ILE281
3.433
PHE282
3.298
GLY284
3.494
CYS285
3.108
GLN286
4.085
ARG288
3.251
SER289
3.099
HIS323
2.948
ILE326
3.794
TYR327
3.244
LEU330
3.430
VAL339
4.546
|
|||||
| PDB ID: 4XUM PPARgamma ligand binding domain in complex with indomethacin | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [2] |
| PDB Sequence |
ESADLRALAK
216 HLYDSYIKSF226 PLTKAKARAI236 LTGKTTDKSP246 FVIYDMNSLM256 MGEDKIKKEV 277 AIRIFQGCQF287 RSVEAVQEIT297 EYAKSIPGFV307 NLDLNDQVTL317 LKYGVHEIIY 327 TMLASLMNKD337 GVLISEGQGF347 MTREFLKSLR357 KPFGDFMEPK367 FEFAVKFNAL 377 ELDDSDLAIF387 IAVIILSGDR397 PGLLNVKPIE407 DIQDNLLQAL417 ELQLKLNHPE 427 SSQLFAKLLQ437 KMTDLRQIVT447 EHVQLLQVIK457 KTETDMSLHP467 LLQEIYKDLY 477
|
|||||
|
|
ILE249
4.661
LEU255
4.666
GLU259
3.397
ARG280
3.575
ILE281
3.258
PHE282
2.846
GLY284
3.815
CYS285
3.313
GLN286
4.173
ARG288
3.487
SER289
3.131
HIS323
2.492
ILE326
3.746
TYR327
3.261
LEU330
3.957
VAL339
4.709
LEU340
4.116
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | The nuclear receptor PPAR individually responds to serotonin- and fatty acid-metabolites. EMBO J. 2010 Oct 6;29(19):3395-407. | ||||
| REF 2 | Mechanisms of peroxisome proliferator activated receptor Gamma regulation by non-steroidal anti-inflammatory drugs. Nucl Recept Signal. 2015 Oct 5;13:e004. | ||||
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